2-Butanone, 1-(2-furyl)-3-methyl-
PubChem CID: 538089
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| Compound Synonyms | 2-Butanone, 1-(2-furyl)-3-methyl-, 20907-04-4, DTXSID60337041, 2-Butanone, 1-(2-furanyl)-3-methyl-, SCHEMBL13546078, DTXCID00288129, AKOS020762075, 1-(2-Furyl)-3-methyl-2-butanone # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | O=CCC)C))Ccccco5 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(furan-2-yl)-3-methylbutan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | RFSKZVYZNCOJCE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-(2-furanyl)-3-methyl-2-butanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, coc |
| Compound Name | 2-Butanone, 1-(2-furyl)-3-methyl- |
| Exact Mass | 152.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 152.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H12O2/c1-7(2)9(10)6-8-4-3-5-11-8/h3-5,7H,6H2,1-2H3 |
| Smiles | CC(C)C(=O)CC1=CC=CO1 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965